Crystallography Open Database

Information card for entry 4108817

Preview

Coordinates	4108817.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H38 Fe N2 O
Calculated formula	C32 H38 Fe N2 O
SMILES	[Fe]12345(C#[O])(=C6N(c7c(C1)cc(cc7C)C)C=CN6c1c(cc(cc1C)C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
Title of publication	C-H Bond Activation of Heteroarenes Mediated by a Half-Sandwich Iron Complex of N-Heterocyclic Carbene
Authors of publication	Yasuhiro Ohki; Tsubasa Hatanaka; Kazuyuki Tatsumi
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	17174 - 17186
a	13.177 ± 0.003 Å
b	12.491 ± 0.003 Å
c	16.988 ± 0.003 Å
α	90°
β	99.092 ± 0.003°
γ	90°
Cell volume	2761 ± 1 Å³
Cell temperature	173.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for all reflections included in the refinement	0.0511
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4108817.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108817.cif
57243	2012-05-18	cif/ Adding structures of 4108817 via cif-deposit CGI script.	4108817.cif